Reaction Chemistry & Engineering
·
2020
·Vol. 5
·期 6
·1093-1103
·
IF 3.441
Jinyu Shi,Peng Zhu,Shuangfei Zhao,Ruiqi Shen,Huanming Xia,Hanyu Jiang,Siyu Xu
The crystal morphology of explosives has a great influence on their detonation performance and safety. In order to realize the crystal morphology control of explosives, a new strategy based on microfluidics was proposed. The new strategy consisting of morphology predictions and microfluidic verification experiments has the characteristics of excellent accuracy, less sample consumption, and fast verification. The shapes and sizes of explosives were predicted by simulations and theoretical analysis with different solvents, respectively. Considering an ideal crystallization environment for verification experiments, the parameters of the microfluidic platform were optimized. Under the optimal parameters, the verification experiments were conducted using a microfluidic platform. Here, we used hexanitrohexaazaisowurtzitane (HNIW, also known as CL-20) as a sample to study the applicability of the new strategy for crystal morphology control of explosives. The optimized flow rate ratio and number of chambers were adapted to the verification experiments. It was found that the thicknesses of HNIW have positive correlation with the polarities of the solvents and the sizes have negative correlation with the concentrations, which is in line with predictions. This study demonstrates the feasibility of an efficient, accurate strategy to realize the crystal morphology control of explosives based on a microfluidic platform.
研究领域:
化学工程
·
材料科学
·
爆炸物研究
✓ 已验证
产品关联
DOI
高影响因子
Processes
·
2021
·Vol. 9
·期 9
·1608
·
IF 2.847
Jing Xue,Jing Wang,Haofei Huang,Ming Wang,Yali Zhang,Lijuan Zhang
Hot-melt pressure-sensitive adhesive (HMPSA) is an environmentally benign adhesive which is typically processed without solvent in industries. However, casting solution method is commonly used for experimental purposes in the lab for convenience. Therefore, seven types of solvent with different polarities, including toluene as the most commonly used solvent, were investigated in this work to study the feasibilities. Quick bond strength and holding power were tested with different types of solvents and different adhesive weight percent in the prepared solutions. Through viscosity measurement, thermal analysis, and compositional analysis, the correlation between the chosen solvents and adhesive performance was further explored. It was found that the differences in the obtained bond strength of HMPSA treated with a variety of solvents were due to physical reasons instead of chemical reactions, and a solvent with similar polarity to toluene (e.g., tetrachloride, octane) should be considered as an option because a similar polymer chain relaxation could be maintained as the original HMPSA without solvent treatment. In this study, the mechanism of choosing toluene as common solvent for HMPSA testing was analyzed, and the feasibility of optional solvents was discussed.Keywords:hot-melt pressure-sensitive adhesive;solution casting;bond strength;solvent polarity
研究领域:
材料科学
·
化学工程
✓ 已验证
DOI
高影响因子
TALANTA
·
2018
·
IF 4.244
Haoping Wang,Tiantian Kang,Xiaoju Wang,Liheng Feng
A simple Schiff base comprised of tris(2-aminoethyl)amine and salicylaldehyde was designed and synthesized by one-step reaction. Although this compound has poor selectivity for metal ions in acetonitrile , it shows high selectivity and sensitivity detection for Zn(II) ions through adjusting the solvent polarity (the volume ratio of CH 3 CN/H 2 O). In other words, this work provides a facile way to realize a transformation from poor to excellent feature for fluorescent probes . The bonding mode of this probe with Zn(II) ions was verified by 1 H NMR and MS assays. The stoichiometric ratio of the probe with Zn(II) is 1:1 (mole), which matches with the Job-plot assay. The detection limitation of the probe for Zn(II) is up to 1 × 10 −8 mol/L. The electrochemical property of the probe combined with Zn(II) was investigated by cyclic voltammetry method, and the result agreed with the theoretical calculation by the Gaussian 09 software. The probe for Zn(II) could be applied in practical samples and biological systems. The main contribution of this work lies in providing a very simple method to realize the selectivity transformation for poor selective probes. The providing way is a simple, easy and low-cost method for obtaining high selectively fluorescence probes.
研究领域:
分析化学
·
生物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2019
·
IF 4.561
Shaolei Zhao,Yiming Ma,Junbo Gong,Baohong Hou,Weiwei Tang
The structure and properties of griseofulvin (GSF) were investigated in both solution and solid phases. The intermolecular interactions within griseofulvin crystal structure probed by Hirshfeld surface analysis reveal that the H⋯H and O⋯H contacts apparently dominate in the solid-state structure. The solution thermodynamic properties including solid-liquid phase equilibrium solubility and thermodynamic functions of mixing were determined in twelve solvents (methanol, ethanol, n-propanol, n-butanol, isobutanol , methyl acetate , ethyl acetate , n-propyl acetate, n-butyl acetate, isopropyl acetate, isobutyl acetate and acetonitrile). The equilibrium solubility data was measured by gravimetric method at temperature ranging from 283.15 to 323.15 K, and the measurement results show the solubility is monotonously rising with increasing temperature as expected in all solvents. Besides, the investigations over the effect of solvent properties in terms of solvent polarity, hydrogen bonding donor and acceptor propensity, as well as cohesive energy density on solid-liquid phase equilibrium behaviors reveal that the solvent polarity determines the solubility of griseofulvin in the studied solvent systems. Further, the statistical correlations were well performed by the modified Apelblat equation, λh equation, and NRTL model, in which the modified Apelblat equation receives the best fitting performance. Finally, thermodynamic functions of mixing (enthalpy, entropy, and Gibbs energy) were derived, and the results suggest a spontaneous, exothermic and entropy-driven mixing process. All the thermodynamic data and models presented here will certainly provide fundamental basis for separation and purification of griseofulvin in industrial production.
研究领域:
药学
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
RSC Advances
·
2016
·Vol. 6
·期 76
·71963-71969
·
IF 3.289
Yimeng Zhang,Pengyao Xing,Minmin Yang,Yajie Wang,Bo Wang,Aiyou Hao,Mingfang Ma
Anthracen-9-ylmethyl octadecylcarbamate (A-9-YMOC) contains an anthracen headgroup, an imide group, and a long alkyl chain, which could show π–π stacking, hydrogen-bonding, and van der Waals interactions, respectively. The capability of A-9-YMOC to form well-ordered micro/nanostructures in different solvents was explored. And the influence of solvents with various polarities that can modulate the self-assembly behavior, including H-bond-forming solvents, π-stacking-forming solvents or van der Waals-type solvents was studied. In addition, different supramolecular architectures, including nanofibers and nanoflowers were observed during the solvent-polarity-tuned process, which were found to have different molecular arrangements. This work may provide a facile method to manipulate the morphology and properties of self-assembled low-molecular-weight organic building blocks.
研究领域:
材料科学
·
有机化学
✓ 已验证
产品关联
DOI
高影响因子
ADVANCED FUNCTIONAL MATERIALS
·
2016
·Vol. 26
·期 46
·8478-8486
·
IF 11.382
Guopeng Li,Hui Wang,Ting Zhang,Longfei Mi,Yugang Zhang,Zhongping Zhang,Wenjun Zhang,Yang Jiang
Cesium lead halide quantum dots (QDs) have tunable photoluminescence that is capable of covering the entire visible spectrum and have high quantum yields, which make them a new fluorescent materials for various applications. Here, the synthesis of CsPbX 3 (X = Cl, Br, I, or mixed Cl/Br and Br/I) QDs by direct ion reactions in ether solvents is reported, and for the first time the synergetic effects of solvent polarity and reaction temperature on the nucleation and growth of QDs are demonstrated. The use of solvent with a low polarity enables controlled growth of QDs, which facilitates the synthesis of high-quality CsPbX 3 QDs with broadly tunable luminescence, narrow emission width, and high quantum yield. A QD white LED (WLED) is demonstrated by coating the highly fluorescent green-emissive CsPbBr 3 QDs together with red phosphors on a blue InGaN chip, which presents excellent warm white light emission with a high rendering index of 93.2 and color temperature of 5447 K, suggesting the potential applications of highly fluorescent cesium lead halide perovskite QDs as an alternative color converter in the fabrication of WLEDs.
研究领域:
材料科学
·
光学工程
·
纳米技术
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2021
·
IF 2.694
Kui Wu,Youliang Guan,Zujin Yang,Hongbing Ji
The solid–liquid equilibrium of isophthalonitrile (IPN) in 16 solvents (methanol, ethanol, n-propanol, isopropanol, acetone, ethyl acetate, acetonitrile, chloroform, cyclohexanone, cyclopentanone, methyl acetate, ethyl formate, 2-pentanone, tetrahydrofuran, toluene, and diethyl ether) was measured by using a static equilibrium method at temperatures T = 273.15–324.75 K under atmospheric pressure. The results demonstrated that the solubility of IPN in these 16 monosolvents increased with increasing temperature. The largest solubility values of IPN were found in cyclopentanone, and the lowest were in isopropanol. The values of solubility in ketones were much larger than those in esters and alcohols. In alcohols, the solubility ranked as methanol > ethanol > n-propanol > isopropanol, and the sequence was identical to that of the solvent polarities. The polarity of the solvent is an important factor influencing the solubility profiles of IPN in alcohols, despite that the conclusion is not supported by other kinds of solvents studied. Moreover, the Apelblat equation, λh equation, Wilson model, and nonrandom two-liquid model were used to correlate the experimental values. The calculated values of four models all provided good fitting results with the experimental data, and the values of root-mean-square deviation and relative average deviation (RAD) were no more than 6.84 × 10–4 and 6.84 × 10–3, respectively. Furthermore, the thermodynamic properties of the mixing process for IPN in selected solvents were calculated, that is, mixing Gibbs energy (ΔmixG), molar enthalpy (ΔmixH), and molar entropy (ΔmixS). The results indicated that the mixing process of IPN was a spontaneous and entropy-driven process. The solid–liquid equilibrium data and solution thermodynamics would be helpful for the synthesis and purification of IPN in the industry.
研究领域:
化学工程
·
物理化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF CHEMICAL AND ENGINEERING DATA
·
2021
·
IF 2.694
Tiantian Tao,Yumin Liu,Jiayin Zhang,Yu Zhou,Yanbo Liu,Zhenguo Gao
Experimental solubility data of dibenzoylmethane (DBM) in three pure solvents (ethyl acetate, acetonitrile, methylbenzene) and three binary solvents (methanol + water, ethanol + water, and isopropyl alcohol + water) were measured by the gravimetric method from 278.15 to 318.15 K under atmospheric pressure. The experimental results showed that the solubility of DBM increased with the increase of temperature. Moreover, the solubility of DBM was temperature-dependent when the type and composition of solvents remained unchanged. The solubility of DBM decreased with the increase of solvent polarity because the molecular structure of DBM was not conducive to the formation of hydrogen bonds between solute and solvent molecules. The solubilities of DBM were correlated by the modified Apelblat equation, the van’t Hoff equation, the λh equation, and the NRTL equation. The modified Apelblat model produced the best fitting results among these models.
研究领域:
物理化学
·
热力学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
·
2025
·
IF 4.7
Lei Wang,Chaofan Sun
Exploring the impact of photoisomerization on the antioxidant activity of compounds is of great significance in fields such as medicine and daily chemical industry. Herein, the influence of photoisomerization on the antioxidant properties of resveratrol (RES) upon photoexcitation in different solvents was systematically investigated via 1,1-Diphenyl-2-picrylhydrazyl (DPPH) radical scavenging experiments and quantum chemistry computational methods. The frontier molecular orbitals and global descriptive parameters calculated using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods indicate that trans-RES exhibits higher reactivity in the S 0 state, while cis-RES shows enhanced reactivity in polar solvents under the S 1 state. Natural population analysis (NPA) charges and spin density distribution further confirm that cis-RES and trans-RES exhibit more reactive sites in the S 1 state. In addition, both theoretical and experimental results demonstrate that photoexcitation and increased solvent polarity significantly enhance the antioxidant capacity of RES. These findings highlight the modulation of antioxidant capacity by molecular configuration and environmental factors, providing fresh insights for the design and optimization of antioxidant compounds.
研究领域:
药理学
·
量子化学
·
生物化学
✓ 已验证
产品关联
DOI
高影响因子
CRYSTAL GROWTH & DESIGN
·
2018
·
IF 3.972
Yanyan Xu,Long Yuan,Renguo Xie,Lei Wang,Qingshuang Liang,Zhibin Geng,Huanhuan Liu,Keke Huang
Synthesis of semiconductor nanocrystals with a definite shape is the foundation of their anisotropy properties investigation; however, it is more challenging in ternary metal sulfides than that of noble metal and binary sulfides. In this paper, we report a solvent polarity control strategy to prepare a family of ternary sulfide (Ag3SbS3) semiconductor nanocrystals with tunable polyhedral shapes. The crystal growth speed along different directions was confined by the capping effect of the polarity of solvents that was defined by reaction temperature. Crystal shape of Ag3SbS3 nanocrystals could be tailored as a sphere, hexagonal plate, and prism. A shape-controllable growth mechanism was analyzed based on the Bravais–Friedel–Donnay–Harker theory by taking crystal structure characteristics and the polarity of solvents into consideration. The semiconductor nanocrystals show a near value of the band gaps for different shaped samples and facet-dependent photocatalytic water-splitting activities, which may result from the discrimination of the terminal surface structure and binding energy of Sb and S for the three different shaped nanocrystals. Thus, we provide a new crystal shape tunable strategy for ternary sulfide nanocrystal synthesis, which is important for optimizing properties and applications of sulfide semiconductor nanocrystals.
研究领域:
材料科学
·
纳米技术
·
半导体物理
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF MOLECULAR LIQUIDS
·
2021
·
IF 6.165
Shengzheng Guo,Zongqiu Li,Shichao Du,Chenyang Zhao,Mengwei Wang,Xin Su,Songgu Wu
In this work, we determined the solubility of imazapyr in twelve mono organic solvents by gravimetric method over the temperature ranging from 283.15 K to 323.15 K at atmospheric pressure, and the results show that the equilibrium solubility is positively correlated with temperature in all solvents. Meanwhile, Hirshfeld surface analysis and molecular electrostatic potential surface were severally employed to probe into the intermolecular interactions and the overall charge distribution of imazapyr, the estimated results indicate that H···H and O···H contacts obviously predominate among all contact interactions and imazapyr has great hydrogen bonding donor and acceptor capacities. Besides, we investigated the effects of physicochemical properties of solvents on dissolution behaviors and found that solvent polarity plays a decisive role in the solubility of imazapyr in most cases. Molecular dynamic (MD) simulations were further applied to interpret the solute-solvent interactions behind different solubility behaviors of imazapyr. Additionally, the experimental solubility values were well correlated by the modified Apelblat equation, λh equation as well as NRTL model, respectively. And all of the ARD% values are less than 3%, indicating that the three thermodynamic models all achieve the perfect fitting performance. Finally, the mixing thermodynamic properties including ∆ mix G 0 , ∆ mix H 0 , and ∆ mix S 0 were calculated based on the NRTL model. The results suggest that the mixing process is spontaneous, exothermic and entropy driven as well.
研究领域:
化学
·
物理学
✓ 已验证
产品关联
DOI
高影响因子
CRYSTENGCOMM
·
2014
·Vol. 16
·期 28
·6450-6458
·
IF 3.858
Song Li,Jia-Mei Chen,Tong-Bu Lu
Although polymorphism is a common phenomenon, the polymorphism of co-crystals is not studied extensively as compared to single-component molecules. Herein we report polymorphism in a co-crystal system comprising 5-fluorouracil, and 4-hydroxybenzoic acid with a 1 : 1 stoichiometry. The polymorphs were characterized by single-crystal and powder X-ray diffraction, differential scanning calorimetry and thermogravimetric analysis. Crystal structure analysis revealed different synthons of 5-fluorouracil and 4-hydroxybenzoic acid in two forms. The solvent-drop grinding experiments show a high degree of solvent polarity specificity. The theoretical and experimental methods suggest an enantiotropic relationship between the polymorphs.
研究领域:
药物化学
·
晶体学
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）